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CHEMDIV-ZINC02720360

 MMsINC code: MMs00885959
Type: Neutral
Formula: C15H18N4O5S
SMILES:   S(CC(=O)N1CCN(CC1)C(OCC)=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C15H18N4O5S/c1-2-22-15(21)19-7-5-18(6-8-19)12(20)10-25-14-17-16-13(24-14)11-4-3-9-23-11/h3-4,9H,2,5-8,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.398 g/mol  logS: -5.22853  SlogP: 1.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143213  Sterimol/B1: 1.969  Sterimol/B2: 2.9276  Sterimol/B3: 3.24572
  Sterimol/B4: 8.25125  Sterimol/L: 20.752 
 
 Surface and Volume Properties
  Accessible surface: 632.36  Positive charged surface: 392.344  Negative charged surface: 240.016  Volume: 319
  Hydrophobic surface: 418.861  Hydrophilic surface: 213.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.